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A combined quasi-continuum/Langevin equation approach to study the self-diffusion dynamics of confined fluids
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10.1063/1.4796387
/content/aip/journal/jcp/138/12/10.1063/1.4796387
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/12/10.1063/1.4796387

Figures

Image of FIG. 1.
FIG. 1.

COM density and PMF profiles of (a) carbon-dioxide, (b) water, confined inside a graphite slit. Δ is the empty region next to the pore wall. Solid line represents the results from EQT and open circle is MD result. The MD simulations details and the computation of the density and PMF profiles from the simulation trajectories are discussed in Refs. 10 and 11 .

Image of FIG. 2.
FIG. 2.

Spatial variation of thermal noise for (a) carbon-dioxide, (b) LJ argon, confined inside a graphite slit. Thermal-ACFs are normalized by their initial values.

Image of FIG. 3.
FIG. 3.

Average temperature profile of the tracer particle during a Langevin simulation.

Image of FIG. 4.
FIG. 4.

(a) COM density Profile, ρ(z), (b) PMF Profile, W(z), (c) mean square displacement, MSD (inset: enlargement of MSD in 0–5 ps), (d) survival probability (inset: enlargement in 0–5 ps) of carbon-dioxide confined inside a H = 2.232 nm wide graphite slit. The average density, ρ avg , is 9.0 molecules/nm3 and temperature is 323 K. Solid line represents the result from the combined Langevin-EQT (LE) model and dashed line is MD result.

Image of FIG. 5.
FIG. 5.

(a)–(h) Comparison of MSD and survival probability of carbon-dioxide confined inside H = 1.860 nm (ρ avg = 8.7 molecules/nm3, T = 348 K) and H = 1.488 nm (ρ avg =10 molecules/nm3, T = 323 K) wide graphite slits. Solid line represents the result from the combined Langevin-EQT (LE) model and dashed line is MD result. (a, e) COM density; (b, f) PMF; (c, g) MSD; and (d, h) Survival probability.

Image of FIG. 6.
FIG. 6.

(a)–(d) Comparison of MSD and survival probability of SPC/E water confined inside a H = 1.902 nm wide graphite slit with ρ avg = 30 molecules/nm3 and T = 300 K. Solid line represents the result from the combined Langevin-EQT (LE) model and dashed line is MD result. (a) COM density; (b) PMF; (c) MSD; and (d) Survival probability.

Image of FIG. 7.
FIG. 7.

(a)–(d) Comparison of MSD and survival probability of LJ argon confined inside a H = 1.690 nm wide graphite slit with ρ avg = 18.5 molecules/nm3 and T = 300 K. Solid line represents the result from the combined Langevin-EQT (LE) model and dashed line is MD result. (a) Density; (b) PMF; (c) MSD; and (d) Survival probability.

Tables

Generic image for table
Table I.

Computation of the friction coefficient γ for confined systems.

Generic image for table
Table II.

Mean exit time and self-diffusion coefficient in different regions a for confined CO2.

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/content/aip/journal/jcp/138/12/10.1063/1.4796387
2013-03-28
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A combined quasi-continuum/Langevin equation approach to study the self-diffusion dynamics of confined fluids
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/12/10.1063/1.4796387
10.1063/1.4796387
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